Ionization energies of the diatomic halogens and interhalogens studied with relativistic hartree-fock-slater calculations |
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| Authors: | J.M. Dyke G.D. Josland J.G. Snijders P.M. Boerrigter |
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| Affiliation: | Department of Chemistry, The University, Southampton S09 5NH, UK;Department of Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands |
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| Abstract: | Vertical ionization energies from the outermost two π and two σ molecular orbitals in the diatomic halogen and interhalogen molecules have been calculated using a relativistic Hartree-Fock-Slater (HFS) method. The results obtained are in good agreement with the corresponding experimental ionization energies obtained from photoelectron spectroscopy. The spin-orbit splittings of the 2Π cationic states are rationalized in terms of the degree of localization of the partially filled π orbital in the cation on the header atom. |
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| Keywords: | To whom correspondence should be addressed. |
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